2-氨基-5-甲基硫烷基-1,3,4-噻二唑-3-氯化铵一水合物的晶体结构
Crystal structure of 2-amino-5-methyl-sulfanyl-1,3,4-thia-diazol-3-ium chloride monohydrate.
作者信息
Soudani Sarra, Aubert Emmanuel, Jelsch Christian, Ben Nasr Cherif
机构信息
Laboratoire de Chimie des Matériaux, Faculté des sciences de Bizerte, 7021 Zarzouna, Tunisia.
Cristallographie, Résonance Magnétique et Modélisations (CRM2), UMR CNRS-UHP 7036, Institut Jean Barriol, Université de Lorraine, BP 70239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy, France.
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2014 Aug 1;70(Pt 9):o913-4. doi: 10.1107/S1600536814015864. eCollection 2014 Sep 1.
The title salt, C3H6N3S2 (+)·Cl(-)·H2O, crystallized with two organic cations, two chloride anions and two water mol-ecules in the asymmetric unit. The methyl C atoms deviate from their respective bound ring planes by 0.081 and 0.002 Å. In the crystal, the components are connected via N-H⋯O, N-H⋯Cl and O-H⋯Cl hydrogen bonds, forming sheets lying parallel to (100). The sheets are linked into bilayers by O-H⋯Cl hydrogen bonds involving the chloride ions and water mol-ecules. Within the bilayers there are π-π inter-actions [inter-centroid distances = 3.4654 (4) and 3.4789 (4) Å] involving inversion-related cations.
标题盐C₃H₆N₃S₂(+)·Cl⁻·H₂O在不对称单元中结晶，含有两个有机阳离子、两个氯离子和两个水分子。甲基C原子与其各自相连的环平面的偏差分别为0.081和0.002 Å。在晶体中，各组分通过N—H⋯O、N—H⋯Cl和O—H⋯Cl氢键相连，形成平行于(100)的片层。这些片层通过涉及氯离子和水分子的O—H⋯Cl氢键连接成双层。在双层内，存在涉及倒转相关阳离子的π-π相互作用[质心间距 = 3.4654(4)和3.4789(4) Å]。
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